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1

Basis Expansion Leaping: A New Method to Solve the Time-Dependent Schrödinger Equation for Molecular Quantum Dynamics

Koch, Werner, Frankcombe, Terry J.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 525 KB

english, 2013

2

Orbital-Free Density Functional Theory Applied to NaAlH 4

Frankcombe, Terry J., Kroes, Geert-Jan, Choly, Nicholas I., Kaxiras, Efthimios

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 311 KB

english, 2005

3

Bimetallic Ions Codoped Nanocrystals: Doping Mechanism, Defect Formation, and Associated Structural Transition

Sun, Qingbo, Zheng, Changlin, Huston, Larissa Q., Frankcombe, Terry J., Chen, Hua, Zhou, Chao, Fu, Zhenxiao, Withers, Ray L., Norén, Lasse, Bradby, Jodie E., Etheridge, Joanne, Liu, Yun

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 5.14 MB

english, 2017

4

Calculating curly arrows from ab initio wavefunctions

Liu, Yu, Kilby, Philip, Frankcombe, Terry J., Schmidt, Timothy W.

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 1.62 MB

english, 2018

5

Glycoluril derived cucurbituril analogues and the emergence of the most recent example: tiarauril

Dhiman, Rajni, Pen, Satyavisal, Chandrakumar, Pradeep Kumar, Frankcombe, Terry J., Day, Anthony I.

Journal:

Chemical Communications

Year:

2020

File:

PDF, 3.33 MB

2020

6

Solving the unimolecular master equation with a weighted subspace projection method

Frankcombe, Terry J., Smith, Sean C.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 343 KB

english, 2000

7

On the microscopic mechanism of carbon gasification: A theoretical study

Terry J. Frankcombe, Sean C. Smith

Journal:

Year:

2004

Language:

english

File:

PDF, 346 KB

english, 2004

8

Theoretical calculation of the energy of formation of LiBH4

Terry J. Frankcombe, Geert-Jan Kroes, Andreas Züttel

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

9

The H–D isotope effect in the stability of lithium alanate

Terry J. Frankcombe, Geert-Jan Kroes

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 211 KB

english, 2006

10

Converged quantum dynamics with modified Shepard interpolation and Gaussian wave packets

Terry J. Frankcombe, Michael A. Collins, Graham A. Worth

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 449 KB

english, 2010

11

A computational study of the pyrrole⋯CO and pyridine⋯CO complexes

Terry J. Frankcombe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 171 KB

english, 2006

12

Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion

Terry J Frankcombe, Suresh K Bhatia, Sean C Smith

Journal:

Year:

2002

Language:

english

File:

PDF, 506 KB

english, 2002

13

Time evolution in the unimolecular master equation at low temperatures: full spectral solution with scalable iterative methods and high precision

Terry J. Frankcombe, Sean C. Smith

Journal:

Computer Physics Communications

Year:

2001

Language:

english

File:

PDF, 291 KB

english, 2001

14

Numerical solution methods for large, difficult kinetic master equations

Terry J. Frankcombe, Sean C. Smith

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 652 KB

english, 2009

15

Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4

Frankcombe, Terry J.

Journal:

Chemical Reviews

Year:

2012

Language:

english

File:

PDF, 3.14 MB

english, 2012

16

Quasiharmonic approximation applied to LiBH4 and its decomposition products

Frankcombe, Terry, Kroes, Geert-Jan

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 246 KB

english, 2006

17

ChemInform Abstract: Proposed Mechanisms for the Catalytic Activity of Ti in NaAlH4

Terry J. Frankcombe

Journal:

Year:

2012

File:

PDF, 18 KB

2012

18

: A global potential energy surface, entrance channel recrossing and the applicability of capture theory

Terry J. Frankcombe, Steven D. McNeil, Gunnar Nyman

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 336 KB

english, 2011

19

A comment on “Prediction of crystal structure, lattice dynamical, and mechanical properties of CaB2H2” by Vajeeston et al., Int J Hydrogen Energy 36 (2011) 10149–10158

Terry J. Frankcombe

Journal:

International Journal of Hydrogen Energy

Year:

2012

Language:

english

File:

PDF, 216 KB

english, 2012

20

The importance of vibrations in modelling complex metal hydrides

Terry J. Frankcombe

Journal:

Journal of Alloys and Compounds

Year:

2007

Language:

english

File:

PDF, 213 KB

english, 2007

21

Catalyzed Rehydrogenation of NaAlH 4 : Ti and Friends Are Active on NaH Surfaces; Pt and Friends Are Not

Frankcombe, Terry J.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 767 KB

english, 2013

22

Spin State Splitting in Carbon Gasification Models

Frankcombe, Terry J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 65 KB

english, 2009

23

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

Hu, Wanbiao, Liu, Yun, Withers, Ray L., Frankcombe, Terry J., Norén, Lasse, Snashall, Amanda, Kitchin, Melanie, Smith, Paul, Gong, Bill, Chen, Hua, Schiemer, Jason, Brink, Frank, Wong-Leung, Jennifer

Journal:

Nature Materials

Year:

2013

Language:

english

File:

PDF, 1.45 MB

english, 2013

24

Potential energy surfaces for gas-surface reactions

Frankcombe, Terry J., Collins, Michael A.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.28 MB

english, 2011

25

Reaction Dynamics of H 3+ + CO on an Interpolated Potential Energy Surface

Le, Hai-Anh, Frankcombe, Terry J., Collins, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 182 KB

english, 2010

26

An Adiabatic Capture Theory and Quasiclassical Trajectory Study of C + NO and O + CN on the 2 A′, 2 A″, and 4 A″ Potential Energy Surfaces

Frankcombe, Terry J., Andersson, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.65 MB

english, 2012

27

OH-Initiated Oxidation of Toluene. 2. Master Equation Simulation of Toluene Oxide Isomerization †

Frankcombe, Terry J., Smith, Sean C.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 175 KB

english, 2007

28

Calcium Borohydride for Hydrogen Storage: A Computational Study of Ca(BH 4 ) 2 Crystal Structures and the CaB 2 H x Intermediate

Frankcombe, Terry J.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.43 MB

english, 2010

29

Adiabatic Capture Theory Applied to N + NH → N 2 + H at Low Temperature

Frankcombe, Terry J., Nyman, Gunnar

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

30

Growing Fragmented Potentials for Gas–Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)

Frankcombe, Terry J., Collins, Michael A.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

31

Ab Initio Modeling of the Effect of Oxidation Coupled with H n O Deprotonation on Carboxylate Ligands in Mn/Ca Clusters

Chuah, Wooi Yee, Stranger, Rob, Pace, Ron J., Krausz, Elmars, Frankcombe, Terry J.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.41 MB

english, 2014

32

The Crystal Structure and Surface Energy of NaAlH 4 : A Comparison of DFT Methodologies

Frankcombe, Terry J., Løvvik, Ole Martin

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 336 KB

english, 2006

33

First Crystal Structure Studies of CaAlH 5

Weidenthaler, Claudia, Frankcombe, Terry J., Felderhoff, Michael

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 82 KB

english, 2006

34

OH-Initiated Oxidation of Toluene. 1. Quantum Chemistry Investigation of the Reaction Path †

Frankcombe, Terry J., Smith, Sean C.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 100 KB

english, 2007

35

OH-Initiated Oxidation of Toluene. 3. Low-Energy Routes to Cresol and Oxoheptadienal

Frankcombe, Terry J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 55 KB

english, 2008

36

Statistical modelling of NH+/ND+ + H2/HD/D2 branching ratios

Frankcombe, Terry J., Nyman, Gunnar

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.41 MB

english, 2008

37

A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials

Frankcombe, Terry J., Kroes, Geert-Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

38

A master equation model for bimolecular reaction via multi-well isomerizing intermediates

Frankcombe, Terry J., Smith, Sean C., Gates, Kevin E., Robertson, Struan H.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 186 KB

english, 2000

39

Time-dependent master equation simulation of complex elementary reactions in combustion: Application to the reaction of 1CH2 with C2H2 from 300â€“2000 K

Frankcombe, Terry J., Smith, Sean C.

Journal:

Faraday Discussions

Year:

2001

Language:

english

File:

PDF, 178 KB

english, 2001

40

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

Frankcombe, Terry J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 607 KB

english, 2014

41

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

Frankcombe, Terry J., Smith, Sean C.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 506 KB

english, 2003

42

Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion

Frankcombe, Terry J., Smith, Sean C.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 326 KB

english, 2003

43

DFT Study of Spin States on Bare and Partially Hydrogenated Si(111) and Si(100) Surfaces

Frankcombe, Terry J.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.49 MB

english, 2014

44

Explicit calculation of the excited electronic states of the photosystem II reaction centre

Frankcombe, Terry J.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 564 KB

english, 2015

45

Selecting Methods to Solve Multi-Well Master Equations

Frankcombe, Terry J., Smith, Sean C.

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 1.06 MB

english, 2003

46

Ca(AlH[sub 4])[sub 2], CaAlH[sub 5], and CaH[sub 2]+6LiBH[sub 4]: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra

Marashdeh, Ali, Frankcombe, Terry J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 257 KB

english, 2008

47

Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

Frankcombe, Terry J., Collins, Michael A., Zhang, Dong H.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 492 KB

english, 2012

48

The dynamics of the H[sub 2]+CO[sup +] reaction on an interpolated potential energy surface

Ramazani, Shapour, Frankcombe, Terry J., Andersson, Stefan, Collins, Michael A.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 635 KB

english, 2009

49

H 2 Adsorption in a Porous Crystal: Accurate First Principles Quantum Simulation

D'Arcy, Jordan H, Jordan, Meredith J.T., Frankcombe, Terry James, Collins, Michael Anthony

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.20 MB

english, 2015

50

Deprotonation of Water Ligands in V, Cr, Mn, Fe, and Co Complexes Reduces Oxidation-Driven Carboxylate Ligand Frequency Shifts

Chuah, Wooi Yee, Frankcombe, Terry J.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 699 KB

english, 2016

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